(3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone

C23H26O2 — CID 46221672

IUPAC(3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone
SMILESCc1cc(C)cc(C(=O)[C@H]2CCC[C@@H]2/C=C/C(O)c2ccccc2)c1
InChIInChI=1S/C23H26O2/c1-16-13-17(2)15-20(14-16)23(25)21-10-6-9-18(21)11-12-22(24)19-7-4-3-5-8-19/h3-5,7-8,11-15,18,21-22,24H,6,9-10H2,1-2H3/b12-11+/t18-,21+,22?/m1/s1
InChIKeyUMZJBMZVVBYHDX-SWCAGECESA-N
MW334.46 g/mol
LogP5.19
Rot. Bonds5

About (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone

(3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone (PubChem CID 46221672) has the molecular formula C23H26O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone
PubChem CID46221672
Molecular FormulaC23H26O2
Molecular Weight334.46 g/mol
Exact Mass334.19
IUPAC Name(3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone
SMILESCc1cc(C)cc(C(=O)[C@H]2CCC[C@@H]2/C=C/C(O)c2ccccc2)c1
InChIInChI=1S/C23H26O2/c1-16-13-17(2)15-20(14-16)23(25)21-10-6-9-18(21)11-12-22(24)19-7-4-3-5-8-19/h3-5,7-8,11-15,18,21-22,24H,6,9-10H2,1-2H3/b12-11+/t18-,21+,22?/m1/s1
InChIKeyUMZJBMZVVBYHDX-SWCAGECESA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone (CID 46221672) is (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone is Cc1cc(C)cc(C(=O)[C@H]2CCC[C@@H]2/C=C/C(O)c2ccccc2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone?
The InChIKey is UMZJBMZVVBYHDX-SWCAGECESA-N. The full InChI is InChI=1S/C23H26O2/c1-16-13-17(2)15-20(14-16)23(25)21-10-6-9-18(21)11-12-22(24)19-7-4-3-5-8-19/h3-5,7-8,11-15,18,21-22,24H,6,9-10H2,1-2H3/b12-11+/t18-,21+,22?/m1/s1.
What are the key properties of (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone?
(3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone has a molecular weight of 334.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[(1S,2R)-2-[(E)-3-hydroxy-3-phenylprop-1-enyl]cyclopentyl]methanone is sourced from PubChem (CID 46221672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).